! Pwscf input file created with pymatgen.py ! Compound: NiO &control calculation = 'bands' prefix = 'NiO' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.5807067278932747 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = 0.5000000000000001 celldm(5) = 0.5000000000000001 celldm(6) = 0.5000000000000001 nat = 2 ntyp = 2 ecutwfc = 47.00000000 ecutrho = 324.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 499 0.00000000 0.00000000 0.00000000 1.0 0.00657895 0.00000000 0.00657895 1.0 0.01315789 0.00000000 0.01315789 1.0 0.01973684 0.00000000 0.01973684 1.0 0.02631579 0.00000000 0.02631579 1.0 0.03289474 -0.00000000 0.03289474 1.0 0.03947368 0.00000000 0.03947368 1.0 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